Chemical Components in the PDB

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BQU : Summary

Code

BQU

One-letter code

X

Molecule name

3-[2-azanyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]phenyl]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[2-azanyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]phenyl]propanoic acid

Formula

C19 H18 N2 O3 S

Formal charge

0

Molecular weight

354.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ccc(cc1CCC(O)=O)c2csc(COc3ccccc3)n2
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)OCc2nc(cs2)c3ccc(c(c3)CCC(=O)O)N
Canonical SMILES CACTVS 3.385 Nc1ccc(cc1CCC(O)=O)c2csc(COc3ccccc3)n2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)OCc2nc(cs2)c3ccc(c(c3)CCC(=O)O)N

IUPAC InChI

InChI=1S/C19H18N2O3S/c20-16-8-6-14(10-13(16)7-9-19(22)23)17-12-25-18(21-17)11-24-15-4-2-1-3-5-15/h1-6,8,10,12H,7,9,11,20H2,(H,22,23)

IUPAC InChI key

RXPAQUQGUPYCSG-UHFFFAOYSA-N
BQU

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-05

Last modified at

2020-03-20

Status

Released

Obsoleted

Not Assigned